tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride

C9H18ClNO3 — CID 164886554

IUPACtert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](O)CN1.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-9(2,3)13-8(12)7-4-6(11)5-10-7;/h6-7,10-11H,4-5H2,1-3H3;1H/t6-,7-;/m0./s1
InChIKeyVKJSORAJKXWGFC-LEUCUCNGSA-N
MW223.70 g/mol
LogP0.47
Rot. Bonds1

About tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride

tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride (PubChem CID 164886554) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
PubChem CID164886554
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Nametert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](O)CN1.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-9(2,3)13-8(12)7-4-6(11)5-10-7;/h6-7,10-11H,4-5H2,1-3H3;1H/t6-,7-;/m0./s1
InChIKeyVKJSORAJKXWGFC-LEUCUCNGSA-N
XLogP0.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 171397238
(2-methylpropan-2-yl)oxycarbonyl 4-hydroxypyrrolidine-2-carboxylate
CID 23164484
tert-butyl (2S,4S)-4-hydroxypiperidine-2-carboxylate
CID 96845258
ditert-butyl (2R,4S)-pyrrolidine-2,4-dicarboxylate
CID 15283651
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 67042420
tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate
CID 54187646
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
2-O-tert-butyl 4-O-methyl pyrrolidine-2,4-dicarboxylate
CID 73094768
tert-butyl 4-cyanopyrrolidine-2-carboxylate
CID 131739554
acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 72698583
amino (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 159655489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride (CID 164886554) is tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)[C@@H]1C[C@H](O)CN1.Cl.
What is the InChIKey of tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is VKJSORAJKXWGFC-LEUCUCNGSA-N. The full InChI is InChI=1S/C9H17NO3.ClH/c1-9(2,3)13-8(12)7-4-6(11)5-10-7;/h6-7,10-11H,4-5H2,1-3H3;1H/t6-,7-;/m0./s1.
What are the key properties of tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride?
tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 223.70 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 164886554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).